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Information card for entry 4028736
Preview
Coordinates | 4028736.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 3-benzyl-2-(phenylethynyl)benzofuran |
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Chemical name | 3-benzyl-2-(phenylethynyl)benzofuran |
Formula | C23 H15 O |
Calculated formula | C23 H15 O |
SMILES | o1c2c(cccc2)c(Cc2ccccc2)c1C#Cc1ccccc1 |
Title of publication | Potassiumtert-Butoxide Promoted Annulation of 2-Alkynylphenyl Propargyl Ethers: Selective Synthesis of Benzofuran and 12H-Benzoannulene Derivatives |
Authors of publication | Tamiris B. Grimaldi; Davi F. Back; Gilson Zeni |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 11017 - 11031 |
a | 6.1502 ± 0.0004 Å |
b | 8.0705 ± 0.0005 Å |
c | 17.2765 ± 0.0011 Å |
α | 90° |
β | 94.719 ± 0.004° |
γ | 90° |
Cell volume | 854.62 ± 0.09 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0773 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.1127 |
Weighted residual factors for all reflections included in the refinement | 0.1407 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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